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Tb2YTmMg4

Alexandria ALEX

Alex-ID: agm032160908 · Space group: R-3m (#166)

Basic Information

Formula
Tb2YTmMg4
Alex-ID
agm032160908
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.05
ų
Cell a
9.2590
Å
Cell b
9.2590
Å
Cell c
9.2590
Å
α angle
33.73
°
β angle
33.73
°
γ angle
33.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YTmMg4
Tb
2.00 · 25.0%
Y
1.00 · 12.5%
Tm
1.00 · 12.5%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.0861
eV/atom
Corrected total energy
-27.2665
eV
Raw total energy
-27.2665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
9.9734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

TbTmMg2 TbYMg2

Computed at

2025-01-22 19:27:05

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032160908).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm032160908
data_agm032160908
_cell_length_a     9.25899
_cell_length_b     9.25899
_cell_length_c     9.25899
_cell_angle_alpha  33.72862
_cell_angle_beta   33.72862
_cell_angle_gamma  33.72862
_cell_volume       218.04669
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.24916 0.24916 0.24916 1.00000
  Tb2 Tb 0.75084 0.75084 0.75084 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.62479 0.62479 0.62479 1.00000
  Mg2 Mg 0.12508 0.12508 0.12508 1.00000
  Mg3 Mg 0.87492 0.87492 0.87492 1.00000
  Mg4 Mg 0.37521 0.37521 0.37521 1.00000
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